# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_210927_s3_xy_3
_audit_block_doi                 10.5517/ccdc.csd.cc2fnxpq
_database_code_depnum_ccdc_archive 'CCDC 2254434'
loop_
_audit_author_name
_audit_author_address
Eupholathone
;Southwest JiaoTong university
China
;
_audit_update_record             
;
2023-04-06 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2021-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C34 H46 O9'
_chemical_formula_sum            'C34 H46 O9'
_chemical_formula_weight         598.71
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.3112(8)
_cell_length_b                   17.6981(19)
_cell_length_c                   23.629(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3475.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3564
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1940
_cell_measurement_theta_min      3.4060
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17665
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.876
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00    9.00   0.6000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -99.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
  2 omega  -82.00  -37.00   0.6000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773 -178.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
  3 omega  -84.00   -3.00   0.6000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -38.0000    0.0000 135

#__ type_ start__ end____ width___ exp.time_
  4 omega  -73.00  -43.60   0.6000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773 -178.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
  5 omega  -43.00   23.60   0.6000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6648  -57.0000  -90.0000 111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0701130000
_diffrn_orient_matrix_UB_12      -0.0204720000
_diffrn_orient_matrix_UB_13      -0.0075143000
_diffrn_orient_matrix_UB_21      0.0487276000
_diffrn_orient_matrix_UB_22      0.0296518000
_diffrn_orient_matrix_UB_23      0.0106911000
_diffrn_orient_matrix_UB_31      0.0001972000
_diffrn_orient_matrix_UB_32      -0.0174779000
_diffrn_orient_matrix_UB_33      0.0270340000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                3773
_reflns_number_total             7070
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 1048 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7070
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.0833
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1192P)²+0.4377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2450
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) = Uanis(C32A)
3. Others
 Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C32A)=Sof(H32C)=Sof(H32D)=1-FVAR(1)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C13(H13)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C8(H8A,H8B), C9(H9A,H9B), C16(H16A,H16B), C21(H21A,H21B),
 C32(H32A,H32B), C32A(H32C,H32D)
4.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
4.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C33(H33D,H33E,H33F), C34(H34A,
 H34B,H34C)
4.e Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5875(5) 0.3081(2) 0.26801(18) 0.0561(11) Uani 1 1 d . . . . .
O2 O 0.5093(6) 0.1938(2) 0.2970(2) 0.0714(13) Uani 1 1 d . . . . .
O3 O 0.6989(6) 0.3627(3) 0.1589(2) 0.0707(13) Uani 1 1 d . . . . .
O4 O 0.7530(10) 0.4141(4) 0.0737(3) 0.130(3) Uani 1 1 d . . . . .
O5 O 0.6211(6) 0.5111(2) 0.20918(19) 0.0651(12) Uani 1 1 d . . . . .
O6 O 0.8457(7) 0.4876(4) 0.2567(3) 0.103(2) Uani 1 1 d . . . . .
O7 O 0.3243(5) 0.5541(2) 0.2333(2) 0.0731(13) Uani 1 1 d . . . . .
H7 H 0.378847 0.591879 0.227353 0.110 Uiso 1 1 calc GR . . . .
O8 O 0.5218(8) 0.2772(4) 0.4245(3) 0.1050(19) Uani 1 1 d . . . . .
O9 O 0.1839(6) 0.2819(3) 0.2745(2) 0.0784(14) Uani 1 1 d . . . . .
C1 C 0.4347(7) 0.3211(3) 0.2391(3) 0.0503(14) Uani 1 1 d . . . . .
C2 C 0.4171(9) 0.2654(4) 0.1903(3) 0.0723(19) Uani 1 1 d . . . . .
H2A H 0.498863 0.226458 0.193053 0.087 Uiso 1 1 calc R . . . .
H2B H 0.312305 0.241323 0.191865 0.087 Uiso 1 1 calc R . . . .
C3 C 0.4354(10) 0.3081(4) 0.1349(3) 0.075(2) Uani 1 1 d . . . . .
H3 H 0.327776 0.323227 0.122298 0.090 Uiso 1 1 calc R . . . .
C4 C 0.5264(9) 0.3787(4) 0.1507(3) 0.0686(19) Uani 1 1 d . . . . .
H4 H 0.509135 0.419316 0.123176 0.082 Uiso 1 1 calc R . . . .
C5 C 0.4545(8) 0.3984(3) 0.2091(3) 0.0550(15) Uani 1 1 d . . . . .
H5 H 0.344674 0.415663 0.201285 0.066 Uiso 1 1 calc R . . . .
C6 C 0.5283(7) 0.4595(3) 0.2445(3) 0.0513(14) Uani 1 1 d . . . . .
H6 H 0.599730 0.436483 0.272624 0.062 Uiso 1 1 calc R . . . .
C7 C 0.4008(7) 0.5085(3) 0.2753(3) 0.0576(16) Uani 1 1 d . . . . .
C8 C 0.4755(9) 0.5603(4) 0.3187(3) 0.0701(19) Uani 1 1 d . . . . .
H8A H 0.391754 0.593023 0.333406 0.084 Uiso 1 1 calc R . . . .
H8B H 0.553243 0.592221 0.299543 0.084 Uiso 1 1 calc R . . . .
C9 C 0.5606(10) 0.5220(4) 0.3694(3) 0.076(2) Uani 1 1 d . . . . .
H9A H 0.659102 0.498859 0.355835 0.091 Uiso 1 1 calc R . . . .
H9B H 0.590761 0.560966 0.396300 0.091 Uiso 1 1 calc R . . . .
C10 C 0.4662(10) 0.4640(5) 0.3996(3) 0.078(2) Uani 1 1 d . . . . .
H10 H 0.363757 0.486009 0.411926 0.093 Uiso 1 1 calc R . . . .
C11 C 0.5384(12) 0.4163(6) 0.4489(3) 0.099(3) Uani 1 1 d . . . . .
C12 C 0.4458(11) 0.3488(5) 0.4248(3) 0.083(2) Uani 1 1 d . . . . .
H12 H 0.339549 0.345090 0.442550 0.100 Uiso 1 1 calc R . . . .
C13 C 0.4332(8) 0.3896(4) 0.3683(3) 0.0646(18) Uani 1 1 d . . . . .
H13 H 0.529044 0.377045 0.346087 0.077 Uiso 1 1 calc R . . . .
C14 C 0.2842(7) 0.3843(3) 0.3284(3) 0.0575(16) Uani 1 1 d . . . . .
C15 C 0.2951(7) 0.3236(3) 0.2815(3) 0.0523(15) Uani 1 1 d . . . . .
C16 C 0.2585(7) 0.4610(3) 0.2989(3) 0.0623(17) Uani 1 1 d . . . . .
H16A H 0.201428 0.493016 0.325490 0.075 Uiso 1 1 calc R . . . .
H16B H 0.185766 0.452095 0.267475 0.075 Uiso 1 1 calc R . . . .
C17 C 0.6112(7) 0.2421(3) 0.2939(3) 0.0579(16) Uani 1 1 d . . . . .
C18 C 0.7749(9) 0.2362(4) 0.3178(4) 0.084(2) Uani 1 1 d . . . . .
H18A H 0.849307 0.262512 0.293795 0.127 Uiso 1 1 calc GR . . . .
H18B H 0.805236 0.184009 0.320332 0.127 Uiso 1 1 calc GR . . . .
H18C H 0.776458 0.258385 0.354914 0.127 Uiso 1 1 calc GR . . . .
C19 C 0.5128(16) 0.2613(5) 0.0876(4) 0.124(4) Uani 1 1 d . . . . .
H19A H 0.625920 0.256090 0.094726 0.186 Uiso 1 1 calc GR . . . .
H19B H 0.496889 0.286250 0.051929 0.186 Uiso 1 1 calc GR . . . .
H19C H 0.463888 0.212140 0.086364 0.186 Uiso 1 1 calc GR . . . .
C20 C 0.7975(12) 0.3814(5) 0.1168(4) 0.093(3) Uani 1 1 d . . . . .
C21 C 0.9674(11) 0.3580(6) 0.1296(5) 0.106(3) Uani 1 1 d . . . . .
H21A H 0.994667 0.372905 0.167884 0.127 Uiso 1 1 calc R . . . .
H21B H 1.040236 0.383757 0.103949 0.127 Uiso 1 1 calc R . . . .
C22 C 0.9894(11) 0.2723(6) 0.1234(4) 0.092(2) Uani 1 1 d . . . . .
C23 C 0.9599(13) 0.2248(8) 0.1678(4) 0.114(3) Uani 1 1 d . . . . .
H23 H 0.929224 0.245524 0.202298 0.137 Uiso 1 1 calc R . . . .
C24 C 0.9742(14) 0.1463(9) 0.1633(6) 0.127(4) Uani 1 1 d . . . . .
H24 H 0.950192 0.114839 0.193711 0.152 Uiso 1 1 calc R . . . .
C25 C 1.0241(15) 0.1178(7) 0.1133(7) 0.128(4) Uani 1 1 d . . . . .
H25 H 1.032039 0.065578 0.109597 0.154 Uiso 1 1 calc R . . . .
C26 C 1.063(2) 0.1609(7) 0.0689(6) 0.156(5) Uani 1 1 d . . . . .
H26 H 1.101458 0.139429 0.035648 0.188 Uiso 1 1 calc R . . . .
C27 C 1.0432(16) 0.2402(7) 0.0737(4) 0.128(4) Uani 1 1 d . . . . .
H27 H 1.067102 0.271026 0.042945 0.154 Uiso 1 1 calc R . . . .
C28 C 0.7781(9) 0.5197(4) 0.2203(4) 0.073(2) Uani 1 1 d . . . . .
C29 C 0.8508(13) 0.5782(5) 0.1815(5) 0.119(4) Uani 1 1 d . . . . .
H29A H 0.818487 0.568145 0.143266 0.178 Uiso 1 1 calc GR . . . .
H29B H 0.965983 0.576039 0.184196 0.178 Uiso 1 1 calc GR . . . .
H29C H 0.814260 0.627484 0.192502 0.178 Uiso 1 1 calc GR . . . .
C30 C 0.7238(13) 0.4036(7) 0.4422(5) 0.141(5) Uani 1 1 d . . . . .
H30A H 0.748491 0.394240 0.403117 0.212 Uiso 1 1 calc GR . . . .
H30B H 0.756241 0.360919 0.464528 0.212 Uiso 1 1 calc GR . . . .
H30C H 0.780337 0.447798 0.454760 0.212 Uiso 1 1 calc GR . . . .
C31 C 0.499(2) 0.4393(8) 0.5084(4) 0.181(7) Uani 1 1 d . . . . .
H31A H 0.553685 0.485672 0.517202 0.272 Uiso 1 1 calc GR . . . .
H31B H 0.533521 0.400531 0.534078 0.272 Uiso 1 1 calc GR . . . .
H31C H 0.385123 0.446543 0.511954 0.272 Uiso 1 1 calc GR . . . .
C32 C 0.418(3) 0.2146(11) 0.4324(10) 0.117(5) Uani 0.591(17) 1 d . . P A 1
H32A H 0.357790 0.203665 0.398112 0.140 Uiso 0.591(17) 1 calc R . P A 1
H32B H 0.342562 0.223832 0.463018 0.140 Uiso 0.591(17) 1 calc R . P A 1
C33 C 0.5327(19) 0.1498(8) 0.4470(6) 0.176(6) Uani 1 1 d . . . . .
H33A H 0.510567 0.107279 0.423004 0.264 Uiso 0.591(17) 1 calc GR . P A 1
H33B H 0.517912 0.135452 0.485851 0.264 Uiso 0.591(17) 1 calc GR . P A 1
H33C H 0.641762 0.166017 0.441354 0.264 Uiso 0.591(17) 1 calc GR . P A 1
H33D H 0.440392 0.117497 0.450341 0.264 Uiso 0.409(17) 1 calc GR . P A 2
H33E H 0.618992 0.129888 0.469555 0.264 Uiso 0.409(17) 1 calc GR . P A 2
H33F H 0.565798 0.152160 0.408127 0.264 Uiso 0.409(17) 1 calc GR . P A 2
C32A C 0.486(4) 0.2354(16) 0.4694(13) 0.117(5) Uani 0.409(17) 1 d . . P A 2
H32C H 0.373163 0.239220 0.479059 0.140 Uiso 0.409(17) 1 calc R . P A 2
H32D H 0.550657 0.249775 0.501928 0.140 Uiso 0.409(17) 1 calc R . P A 2
C34 C 0.1275(9) 0.3695(5) 0.3626(3) 0.082(2) Uani 1 1 d . . . . .
H34A H 0.035881 0.376419 0.338358 0.122 Uiso 1 1 calc GR . . . .
H34B H 0.121481 0.404265 0.393677 0.122 Uiso 1 1 calc GR . . . .
H34C H 0.128321 0.318678 0.376752 0.122 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.460(7) . ?
O1 C17 1.333(7) . ?
O2 C17 1.205(7) . ?
O3 C4 1.475(9) . ?
O3 C20 1.330(10) . ?
O4 C20 1.228(11) . ?
O5 C6 1.458(7) . ?
O5 C28 1.339(9) . ?
O6 C28 1.174(9) . ?
O7 H7 0.8200 . ?
O7 C7 1.428(7) . ?
O8 C12 1.416(10) . ?
O8 C32 1.42(2) . ?
O8 C32A 1.33(3) . ?
O9 C15 1.195(7) . ?
C1 C2 1.524(9) . ?
C1 C5 1.549(8) . ?
C1 C15 1.533(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.518(10) . ?
C3 H3 0.9800 . ?
C3 C4 1.507(10) . ?
C3 C19 1.535(12) . ?
C4 H4 0.9800 . ?
C4 C5 1.544(9) . ?
C5 H5 0.9800 . ?
C5 C6 1.497(8) . ?
C6 H6 0.9800 . ?
C6 C7 1.551(8) . ?
C7 C8 1.508(9) . ?
C7 C16 1.555(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.548(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.477(10) . ?
C10 H10 0.9800 . ?
C10 C11 1.559(12) . ?
C10 C13 1.536(10) . ?
C11 C12 1.531(11) . ?
C11 C30 1.565(15) . ?
C11 C31 1.498(13) . ?
C12 H12 0.9800 . ?
C12 C13 1.520(10) . ?
C13 H13 0.9800 . ?
C13 C14 1.560(9) . ?
C14 C15 1.547(9) . ?
C14 C16 1.541(9) . ?
C14 C34 1.555(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.477(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.502(14) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.533(13) . ?
C22 C23 1.367(14) . ?
C22 C27 1.378(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.399(15) . ?
C24 H24 0.9300 . ?
C24 C25 1.350(16) . ?
C25 H25 0.9300 . ?
C25 C26 1.338(16) . ?
C26 H26 0.9300 . ?
C26 C27 1.418(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.509(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.53(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 H33D 0.9600 . ?
C33 H33E 0.9600 . ?
C33 H33F 0.9600 . ?
C33 C32A 1.65(3) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 O1 C1 118.8(4) . . ?
C20 O3 C4 116.9(7) . . ?
C28 O5 C6 118.3(6) . . ?
C7 O7 H7 109.5 . . ?
C12 O8 C32 115.2(10) . . ?
C32A O8 C12 113.3(15) . . ?
O1 C1 C2 109.6(5) . . ?
O1 C1 C5 105.1(4) . . ?
O1 C1 C15 110.9(4) . . ?
C2 C1 C5 103.6(5) . . ?
C2 C1 C15 116.1(5) . . ?
C15 C1 C5 110.7(5) . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 C1 108.6(5) . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
C2 C3 H3 107.9 . . ?
C2 C3 C19 113.7(7) . . ?
C4 C3 C2 104.5(5) . . ?
C4 C3 H3 107.9 . . ?
C4 C3 C19 114.7(7) . . ?
C19 C3 H3 107.9 . . ?
O3 C4 C3 111.2(6) . . ?
O3 C4 H4 111.8 . . ?
O3 C4 C5 107.6(5) . . ?
C3 C4 H4 111.8 . . ?
C3 C4 C5 102.4(5) . . ?
C5 C4 H4 111.8 . . ?
C1 C5 H5 105.2 . . ?
C4 C5 C1 104.5(5) . . ?
C4 C5 H5 105.2 . . ?
C6 C5 C1 115.2(5) . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 105.2 . . ?
O5 C6 C5 110.5(5) . . ?
O5 C6 H6 109.1 . . ?
O5 C6 C7 106.2(4) . . ?
C5 C6 H6 109.1 . . ?
C5 C6 C7 112.7(5) . . ?
C7 C6 H6 109.1 . . ?
O7 C7 C6 107.1(5) . . ?
O7 C7 C8 108.2(5) . . ?
O7 C7 C16 102.4(5) . . ?
C6 C7 C16 112.6(5) . . ?
C8 C7 C6 112.2(5) . . ?
C8 C7 C16 113.5(6) . . ?
C7 C8 H8A 108.1 . . ?
C7 C8 H8B 108.1 . . ?
C7 C8 C9 116.6(5) . . ?
H8A C8 H8B 107.3 . . ?
C9 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
C8 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 C8 115.8(6) . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C9 C10 H10 109.2 . . ?
C9 C10 C11 122.2(7) . . ?
C9 C10 C13 117.3(6) . . ?
C11 C10 H10 109.2 . . ?
C13 C10 H10 109.2 . . ?
C13 C10 C11 87.9(6) . . ?
C10 C11 C30 112.4(7) . . ?
C12 C11 C10 87.2(6) . . ?
C12 C11 C30 110.2(9) . . ?
C31 C11 C10 118.0(10) . . ?
C31 C11 C12 116.9(8) . . ?
C31 C11 C30 110.4(10) . . ?
O8 C12 C11 118.4(8) . . ?
O8 C12 H12 110.2 . . ?
O8 C12 C13 116.8(7) . . ?
C11 C12 H12 110.2 . . ?
C13 C12 C11 89.5(6) . . ?
C13 C12 H12 110.2 . . ?
C10 C13 H13 107.9 . . ?
C10 C13 C14 119.0(6) . . ?
C12 C13 C10 88.4(5) . . ?
C12 C13 H13 107.9 . . ?
C12 C13 C14 123.9(6) . . ?
C14 C13 H13 107.9 . . ?
C15 C14 C13 115.4(5) . . ?
C15 C14 C34 107.7(5) . . ?
C16 C14 C13 109.4(5) . . ?
C16 C14 C15 107.2(5) . . ?
C16 C14 C34 105.5(5) . . ?
C34 C14 C13 111.1(5) . . ?
O9 C15 C1 118.6(5) . . ?
O9 C15 C14 118.9(6) . . ?
C1 C15 C14 122.2(5) . . ?
C7 C16 H16A 106.8 . . ?
C7 C16 H16B 106.8 . . ?
C14 C16 C7 122.2(5) . . ?
C14 C16 H16A 106.8 . . ?
C14 C16 H16B 106.8 . . ?
H16A C16 H16B 106.6 . . ?
O1 C17 C18 111.9(6) . . ?
O2 C17 O1 123.0(6) . . ?
O2 C17 C18 125.0(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C19 H19A 109.5 . . ?
C3 C19 H19B 109.5 . . ?
C3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 C21 111.1(9) . . ?
O4 C20 O3 123.4(9) . . ?
O4 C20 C21 125.4(8) . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C20 C21 C22 111.5(8) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C23 C22 C21 120.9(9) . . ?
C23 C22 C27 117.3(10) . . ?
C27 C22 C21 121.9(9) . . ?
C22 C23 H23 118.7 . . ?
C22 C23 C24 122.6(11) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 H24 121.2 . . ?
C25 C24 C23 117.6(11) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 H25 118.4 . . ?
C26 C25 C24 123.2(12) . . ?
C26 C25 H25 118.4 . . ?
C25 C26 H26 120.8 . . ?
C25 C26 C27 118.3(12) . . ?
C27 C26 H26 120.8 . . ?
C22 C27 C26 120.9(11) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
O5 C28 C29 110.4(8) . . ?
O6 C28 O5 123.7(7) . . ?
O6 C28 C29 125.8(8) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C30 H30A 109.5 . . ?
C11 C30 H30B 109.5 . . ?
C11 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C31 H31A 109.5 . . ?
C11 C31 H31B 109.5 . . ?
C11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 H32A 111.1 . . ?
O8 C32 H32B 111.1 . . ?
O8 C32 C33 103.5(15) . . ?
H32A C32 H32B 109.0 . . ?
C33 C32 H32A 111.1 . . ?
C33 C32 H32B 111.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
C32A C33 H33D 109.5 . . ?
C32A C33 H33E 109.5 . . ?
C32A C33 H33F 109.5 . . ?
O8 C32A C33 102(2) . . ?
O8 C32A H32C 111.4 . . ?
O8 C32A H32D 111.4 . . ?
C33 C32A H32C 111.4 . . ?
C33 C32A H32D 111.4 . . ?
H32C C32A H32D 109.3 . . ?
C14 C34 H34A 109.5 . . ?
C14 C34 H34B 109.5 . . ?
C14 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -108.8(6) . . . . ?
O1 C1 C5 C4 88.8(5) . . . . ?
O1 C1 C5 C6 -45.3(6) . . . . ?
O1 C1 C15 O9 -124.9(6) . . . . ?
O1 C1 C15 C14 62.6(7) . . . . ?
O3 C4 C5 C1 -77.3(6) . . . . ?
O3 C4 C5 C6 53.9(7) . . . . ?
O3 C20 C21 C22 74.4(10) . . . . ?
O4 C20 C21 C22 -106.1(11) . . . . ?
O5 C6 C7 O7 49.4(6) . . . . ?
O5 C6 C7 C8 -69.2(7) . . . . ?
O5 C6 C7 C16 161.2(5) . . . . ?
O7 C7 C8 C9 178.1(5) . . . . ?
O7 C7 C16 C14 156.7(6) . . . . ?
O8 C12 C13 C10 -142.0(7) . . . . ?
O8 C12 C13 C14 93.6(9) . . . . ?
C1 O1 C17 O2 -3.7(9) . . . . ?
C1 O1 C17 C18 176.4(5) . . . . ?
C1 C2 C3 C4 21.9(8) . . . . ?
C1 C2 C3 C19 147.6(7) . . . . ?
C1 C5 C6 O5 148.4(5) . . . . ?
C1 C5 C6 C7 -92.9(6) . . . . ?
C2 C1 C5 C4 -26.2(6) . . . . ?
C2 C1 C5 C6 -160.3(6) . . . . ?
C2 C1 C15 O9 1.0(8) . . . . ?
C2 C1 C15 C14 -171.5(6) . . . . ?
C2 C3 C4 O3 77.1(7) . . . . ?
C2 C3 C4 C5 -37.6(7) . . . . ?
C3 C4 C5 C1 39.9(7) . . . . ?
C3 C4 C5 C6 171.1(6) . . . . ?
C4 O3 C20 O4 3.7(11) . . . . ?
C4 O3 C20 C21 -176.8(7) . . . . ?
C4 C5 C6 O5 22.0(8) . . . . ?
C4 C5 C6 C7 140.6(6) . . . . ?
C5 C1 C2 C3 3.0(7) . . . . ?
C5 C1 C15 O9 118.8(6) . . . . ?
C5 C1 C15 C14 -53.8(7) . . . . ?
C5 C6 C7 O7 -71.7(6) . . . . ?
C5 C6 C7 C8 169.7(5) . . . . ?
C5 C6 C7 C16 40.1(7) . . . . ?
C6 O5 C28 O6 0.5(11) . . . . ?
C6 O5 C28 C29 -176.9(6) . . . . ?
C6 C7 C8 C9 -64.0(8) . . . . ?
C6 C7 C16 C14 42.0(9) . . . . ?
C7 C8 C9 C10 -50.8(9) . . . . ?
C8 C7 C16 C14 -86.9(7) . . . . ?
C8 C9 C10 C11 175.7(7) . . . . ?
C8 C9 C10 C13 69.6(9) . . . . ?
C9 C10 C11 C12 -140.9(7) . . . . ?
C9 C10 C11 C30 -30.2(11) . . . . ?
C9 C10 C11 C31 100.0(11) . . . . ?
C9 C10 C13 C12 145.3(7) . . . . ?
C9 C10 C13 C14 -86.2(8) . . . . ?
C10 C11 C12 O8 140.3(7) . . . . ?
C10 C11 C12 C13 19.8(6) . . . . ?
C10 C13 C14 C15 156.2(6) . . . . ?
C10 C13 C14 C16 35.3(8) . . . . ?
C10 C13 C14 C34 -80.8(7) . . . . ?
C11 C10 C13 C12 19.7(6) . . . . ?
C11 C10 C13 C14 148.2(6) . . . . ?
C11 C12 C13 C10 -20.1(7) . . . . ?
C11 C12 C13 C14 -144.5(7) . . . . ?
C12 O8 C32 C33 -164.4(11) . . . . ?
C12 O8 C32A C33 160.4(13) . . . . ?
C12 C13 C14 C15 -94.3(8) . . . . ?
C12 C13 C14 C16 144.8(7) . . . . ?
C12 C13 C14 C34 28.7(9) . . . . ?
C13 C10 C11 C12 -19.6(6) . . . . ?
C13 C10 C11 C30 91.1(8) . . . . ?
C13 C10 C11 C31 -138.7(9) . . . . ?
C13 C14 C15 O9 131.8(6) . . . . ?
C13 C14 C15 C1 -55.6(7) . . . . ?
C13 C14 C16 C7 41.7(8) . . . . ?
C15 C1 C2 C3 124.6(6) . . . . ?
C15 C1 C5 C4 -151.3(5) . . . . ?
C15 C1 C5 C6 74.5(6) . . . . ?
C15 C14 C16 C7 -84.1(7) . . . . ?
C16 C7 C8 C9 65.1(7) . . . . ?
C16 C14 C15 O9 -106.1(6) . . . . ?
C16 C14 C15 C1 66.5(7) . . . . ?
C17 O1 C1 C2 -63.6(7) . . . . ?
C17 O1 C1 C5 -174.4(5) . . . . ?
C17 O1 C1 C15 65.9(6) . . . . ?
C19 C3 C4 O3 -48.0(9) . . . . ?
C19 C3 C4 C5 -162.7(7) . . . . ?
C20 O3 C4 C3 101.6(7) . . . . ?
C20 O3 C4 C5 -147.0(6) . . . . ?
C20 C21 C22 C23 -87.7(12) . . . . ?
C20 C21 C22 C27 94.0(11) . . . . ?
C21 C22 C23 C24 178.2(10) . . . . ?
C21 C22 C27 C26 180.0(12) . . . . ?
C22 C23 C24 C25 2.1(17) . . . . ?
C23 C22 C27 C26 1.6(18) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C24 C25 C26 C27 -3(2) . . . . ?
C25 C26 C27 C22 1(2) . . . . ?
C27 C22 C23 C24 -3.5(16) . . . . ?
C28 O5 C6 C5 -121.0(6) . . . . ?
C28 O5 C6 C7 116.5(6) . . . . ?
C30 C11 C12 O8 27.5(10) . . . . ?
C30 C11 C12 C13 -93.0(8) . . . . ?
C31 C11 C12 O8 -99.5(12) . . . . ?
C31 C11 C12 C13 139.9(11) . . . . ?
C32 O8 C12 C11 146.6(13) . . . . ?
C32 O8 C12 C13 -108.2(13) . . . . ?
C32A O8 C12 C11 94.3(19) . . . . ?
C32A O8 C12 C13 -160.5(18) . . . . ?
C34 C14 C15 O9 7.1(8) . . . . ?
C34 C14 C15 C1 179.6(6) . . . . ?
C34 C14 C16 C7 161.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_230331_s1_cw_auto
_database_code_depnum_ccdc_archive 'CCDC 2254435'
loop_
_audit_author_name
_audit_author_address
'Eupholathone '
;Southwest JiaoTong university
China
;
_audit_update_record             
;
2023-04-06 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2023-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H42 O9'
_chemical_formula_sum            'C32 H42 O9'
_chemical_formula_weight         570.65
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3s1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.3664(11)
_cell_length_b                   14.008(2)
_cell_length_c                   25.247(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2958.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2594
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.9280
_cell_measurement_theta_min      3.5150
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            9099
_diffrn_reflns_point_group_measured_fraction_full 0.849
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         3.018
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  10.80   0.60   12.50    --  -15.48 -77.00-120.00   58
  2  ω    -51.00 -22.80   0.60   12.50    --  -15.48 -57.00 -30.00   47
  3  ω     -1.00  84.80   0.60   12.50    --   17.74  38.00   0.00  143
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0115853000
_diffrn_orient_matrix_UB_12      -0.0096220000
_diffrn_orient_matrix_UB_13      0.0272948000
_diffrn_orient_matrix_UB_21      0.0130994000
_diffrn_orient_matrix_UB_22      0.0492680000
_diffrn_orient_matrix_UB_23      0.0047742000
_diffrn_orient_matrix_UB_31      -0.0830251000
_diffrn_orient_matrix_UB_32      0.0064837000
_diffrn_orient_matrix_UB_33      0.0045749000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.479
_reflns_Friedel_fraction_full    0.653
_reflns_Friedel_fraction_max     0.625
_reflns_number_gt                3407
_reflns_number_total             5074
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 881 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5074
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+0.0470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1250
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O7-H7
 0.86 with sigma of 0.02
 H4-H7
 3 with sigma of 0.02
 O8-H8
 0.86 with sigma of 0.02
 O2-H8
 2.4 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C8(H8A,H8B), C9(H9A,H9B), C16(H16A,H16B), C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C00P C 0.2014(6) 0.6580(3) 0.83361(18) 0.0602(12) Uani 1 1 d . . . . .
O1 O 0.2441(3) 0.52391(18) 0.66094(11) 0.0471(7) Uani 1 1 d . . . . .
C1 C 0.0945(4) 0.5481(3) 0.63411(16) 0.0453(10) Uani 1 1 d . . . . .
O2 O 0.1397(4) 0.3875(2) 0.69028(15) 0.0837(11) Uani 1 1 d D . . . .
C2 C 0.0686(6) 0.4806(3) 0.58732(18) 0.0642(13) Uani 1 1 d . . . . .
H2A H 0.136755 0.424933 0.590725 0.077 Uiso 1 1 calc R . . . .
H2B H -0.041809 0.459475 0.586247 0.077 Uiso 1 1 calc R . . . .
O3 O 0.3706(3) 0.5966(2) 0.56300(11) 0.0558(8) Uani 1 1 d . . . . .
C3 C 0.1096(5) 0.5352(3) 0.53717(17) 0.0543(11) Uani 1 1 d . . . . .
H3 H 0.008716 0.557919 0.522024 0.065 Uiso 1 1 calc R . . . .
O4 O 0.4446(5) 0.6838(3) 0.49261(19) 0.1063(15) Uani 1 1 d . . . . .
C4 C 0.2020(4) 0.6220(3) 0.55480(16) 0.0488(10) Uani 1 1 d . . . . .
H4 H 0.190635 0.674786 0.529624 0.059 Uiso 1 1 calc DR . . . .
O5 O 0.3132(3) 0.77862(18) 0.61522(11) 0.0483(7) Uani 1 1 d . . . . .
C5 C 0.1265(4) 0.6457(3) 0.60799(15) 0.0406(9) Uani 1 1 d . . . . .
H5 H 0.021033 0.672260 0.599779 0.049 Uiso 1 1 calc R . . . .
O6 O 0.5198(3) 0.7262(3) 0.66331(15) 0.0852(12) Uani 1 1 d . . . . .
C6 C 0.2051(4) 0.7171(3) 0.64462(15) 0.0385(9) Uani 1 1 d . . . . .
H6 H 0.266605 0.682305 0.671423 0.046 Uiso 1 1 calc R . . . .
O7 O 0.0167(3) 0.84845(19) 0.63463(12) 0.0496(7) Uani 1 1 d D . . . .
H7 H 0.041(11) 0.817(5) 0.606(2) 0.26(5) Uiso 1 1 d D . . . .
C7 C 0.0835(4) 0.7810(3) 0.67263(16) 0.0421(9) Uani 1 1 d . . . . .
O8 O 0.1777(4) 0.4833(2) 0.81159(15) 0.0658(9) Uani 1 1 d D . . . .
H8 H 0.148(11) 0.443(5) 0.7839(14) 0.24(5) Uiso 1 1 d D . . . .
C8 C 0.1615(5) 0.8430(3) 0.71477(17) 0.0477(10) Uani 1 1 d . . . . .
H8A H 0.080681 0.885406 0.729114 0.057 Uiso 1 1 calc R . . . .
H8B H 0.241520 0.882595 0.697682 0.057 Uiso 1 1 calc R . . . .
O9 O -0.1657(3) 0.5103(2) 0.66382(13) 0.0638(8) Uani 1 1 d . . . . .
C9 C 0.2408(5) 0.7911(3) 0.76075(17) 0.0505(11) Uani 1 1 d . . . . .
H9A H 0.336376 0.759568 0.747839 0.061 Uiso 1 1 calc R . . . .
H9B H 0.273702 0.837864 0.786920 0.061 Uiso 1 1 calc R . . . .
C10 C 0.1362(5) 0.7184(3) 0.78721(16) 0.0458(10) Uani 1 1 d . . . . .
H10 H 0.035592 0.748538 0.797891 0.055 Uiso 1 1 calc R . . . .
C12 C 0.1058(5) 0.5737(3) 0.81058(17) 0.0497(11) Uani 1 1 d . . . . .
H12 H -0.000982 0.571005 0.826462 0.060 Uiso 1 1 calc R . . . .
C13 C 0.0998(4) 0.6257(3) 0.75683(15) 0.0403(9) Uani 1 1 d . . . . .
H13 H 0.194392 0.607774 0.736222 0.048 Uiso 1 1 calc R . . . .
C14 C -0.0469(4) 0.6261(3) 0.71965(16) 0.0399(9) Uani 1 1 d . . . . .
C15 C -0.0468(4) 0.5544(3) 0.67406(17) 0.0437(10) Uani 1 1 d . . . . .
C16 C -0.0629(4) 0.7261(3) 0.69335(16) 0.0411(9) Uani 1 1 d . . . . .
H16A H -0.135841 0.719009 0.663749 0.049 Uiso 1 1 calc R . . . .
H16B H -0.115542 0.767244 0.718871 0.049 Uiso 1 1 calc R . . . .
C17 C 0.2507(5) 0.4401(3) 0.6866(2) 0.0586(12) Uani 1 1 d . . . . .
C18 C 0.4119(5) 0.4238(4) 0.7092(2) 0.0876(18) Uani 1 1 d . . . . .
H18A H 0.491385 0.447723 0.685252 0.131 Uiso 1 1 calc GR . . . .
H18B H 0.428035 0.356630 0.714583 0.131 Uiso 1 1 calc GR . . . .
H18C H 0.420698 0.456447 0.742554 0.131 Uiso 1 1 calc GR . . . .
C19 C 0.1890(6) 0.4739(4) 0.49580(18) 0.0739(14) Uani 1 1 d . . . . .
H19A H 0.228490 0.513696 0.467733 0.111 Uiso 1 1 calc GR . . . .
H19B H 0.112779 0.429384 0.481764 0.111 Uiso 1 1 calc GR . . . .
H19C H 0.276316 0.439686 0.511530 0.111 Uiso 1 1 calc GR . . . .
C20 C 0.4753(6) 0.6313(4) 0.5287(3) 0.0730(15) Uani 1 1 d . . . . .
C21 C 0.6419(5) 0.5925(4) 0.5410(3) 0.0908(18) Uani 1 1 d . . . . .
H21A H 0.721553 0.640376 0.532479 0.109 Uiso 1 1 calc R . . . .
H21B H 0.649940 0.578077 0.578453 0.109 Uiso 1 1 calc R . . . .
C22 C 0.6726(5) 0.5047(4) 0.5096(2) 0.0667(13) Uani 1 1 d . . . . .
C23 C 0.7227(6) 0.5090(5) 0.4582(3) 0.0889(17) Uani 1 1 d . . . . .
H23 H 0.735223 0.568779 0.442719 0.107 Uiso 1 1 calc R . . . .
C24 C 0.7550(8) 0.4308(8) 0.4287(3) 0.137(3) Uani 1 1 d . . . . .
H24 H 0.789622 0.436493 0.393846 0.165 Uiso 1 1 calc R . . . .
C25 C 0.7359(14) 0.3450(9) 0.4511(6) 0.176(6) Uani 1 1 d . . . . .
H25 H 0.757497 0.290565 0.431299 0.211 Uiso 1 1 calc R . . . .
C26 C 0.6860(14) 0.3354(7) 0.5017(5) 0.173(5) Uani 1 1 d . . . . .
H26 H 0.673438 0.275092 0.516522 0.207 Uiso 1 1 calc R . . . .
C27 C 0.6532(8) 0.4176(5) 0.5315(3) 0.115(2) Uani 1 1 d . . . . .
H27 H 0.618166 0.412051 0.566300 0.138 Uiso 1 1 calc R . . . .
C28 C 0.4686(5) 0.7772(3) 0.6301(2) 0.0564(11) Uani 1 1 d . . . . .
C29 C 0.5643(6) 0.8480(4) 0.5996(2) 0.0784(15) Uani 1 1 d . . . . .
H29A H 0.517087 0.857205 0.565368 0.118 Uiso 1 1 calc GR . . . .
H29B H 0.671598 0.824899 0.595577 0.118 Uiso 1 1 calc GR . . . .
H29C H 0.565907 0.907669 0.618376 0.118 Uiso 1 1 calc GR . . . .
C30 C 0.3792(5) 0.6407(4) 0.8317(2) 0.0867(18) Uani 1 1 d . . . . .
H30A H 0.408824 0.619539 0.796881 0.130 Uiso 1 1 calc GR . . . .
H30B H 0.407421 0.592710 0.857162 0.130 Uiso 1 1 calc GR . . . .
H30C H 0.434694 0.698916 0.839803 0.130 Uiso 1 1 calc GR . . . .
C31 C 0.1485(9) 0.6921(4) 0.88768(19) 0.106(2) Uani 1 1 d . . . . .
H31A H 0.207343 0.748390 0.897117 0.158 Uiso 1 1 calc GR . . . .
H31B H 0.168306 0.642922 0.913358 0.158 Uiso 1 1 calc GR . . . .
H31C H 0.036374 0.706471 0.886885 0.158 Uiso 1 1 calc GR . . . .
C32 C -0.2021(4) 0.6132(3) 0.75100(17) 0.0518(11) Uani 1 1 d . . . . .
H32A H -0.291890 0.624324 0.728144 0.078 Uiso 1 1 calc GR . . . .
H32B H -0.204587 0.657758 0.779859 0.078 Uiso 1 1 calc GR . . . .
H32C H -0.207174 0.549266 0.764655 0.078 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C00P C10 1.544(6) . ?
C00P C12 1.540(6) . ?
C00P C30 1.508(6) . ?
C00P C31 1.512(7) . ?
O1 C1 1.463(4) . ?
O1 C17 1.342(5) . ?
C1 C2 1.529(5) . ?
C1 C5 1.542(5) . ?
C1 C15 1.557(6) . ?
O2 C17 1.189(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.518(6) . ?
O3 C4 1.469(4) . ?
O3 C20 1.324(6) . ?
C3 H3 0.9800 . ?
C3 C4 1.508(6) . ?
C3 C19 1.506(6) . ?
O4 C20 1.198(6) . ?
C4 H4 0.9800 . ?
C4 C5 1.521(5) . ?
O5 C6 1.453(4) . ?
O5 C28 1.354(5) . ?
C5 H5 0.9800 . ?
C5 C6 1.512(5) . ?
O6 C28 1.182(5) . ?
C6 H6 0.9800 . ?
C6 C7 1.529(5) . ?
O7 H7 0.88(2) . ?
O7 C7 1.458(4) . ?
C7 C8 1.520(5) . ?
C7 C16 1.538(5) . ?
O8 H8 0.94(2) . ?
O8 C12 1.403(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.522(5) . ?
O9 C15 1.199(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.500(5) . ?
C10 H10 0.9800 . ?
C10 C13 1.539(5) . ?
C12 H12 0.9800 . ?
C12 C13 1.541(5) . ?
C13 H13 0.9800 . ?
C13 C14 1.545(5) . ?
C14 C15 1.528(5) . ?
C14 C16 1.556(5) . ?
C14 C32 1.532(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.482(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.528(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.484(7) . ?
C22 C23 1.365(7) . ?
C22 C27 1.349(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.353(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.338(13) . ?
C25 H25 0.9300 . ?
C25 C26 1.350(15) . ?
C26 H26 0.9300 . ?
C26 C27 1.403(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.488(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 C00P C10 87.1(3) . . ?
C30 C00P C10 114.3(4) . . ?
C30 C00P C12 112.1(4) . . ?
C30 C00P C31 111.6(5) . . ?
C31 C00P C10 114.2(4) . . ?
C31 C00P C12 115.5(4) . . ?
C17 O1 C1 117.5(3) . . ?
O1 C1 C2 109.6(3) . . ?
O1 C1 C5 104.8(3) . . ?
O1 C1 C15 111.3(3) . . ?
C2 C1 C5 104.1(3) . . ?
C2 C1 C15 115.3(3) . . ?
C5 C1 C15 111.0(3) . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C3 C2 C1 107.5(3) . . ?
C3 C2 H2A 110.2 . . ?
C3 C2 H2B 110.2 . . ?
C20 O3 C4 117.0(4) . . ?
C2 C3 H3 107.1 . . ?
C4 C3 C2 106.0(3) . . ?
C4 C3 H3 107.1 . . ?
C19 C3 C2 113.0(4) . . ?
C19 C3 H3 107.1 . . ?
C19 C3 C4 116.0(4) . . ?
O3 C4 C3 109.8(3) . . ?
O3 C4 H4 111.5 . . ?
O3 C4 C5 109.1(3) . . ?
C3 C4 H4 111.5 . . ?
C3 C4 C5 102.9(3) . . ?
C5 C4 H4 111.5 . . ?
C28 O5 C6 116.6(3) . . ?
C1 C5 H5 105.7 . . ?
C4 C5 C1 104.8(3) . . ?
C4 C5 H5 105.7 . . ?
C6 C5 C1 113.6(3) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 105.7 . . ?
O5 C6 C5 110.5(3) . . ?
O5 C6 H6 108.7 . . ?
O5 C6 C7 107.6(3) . . ?
C5 C6 H6 108.7 . . ?
C5 C6 C7 112.4(3) . . ?
C7 C6 H6 108.7 . . ?
C7 O7 H7 97(5) . . ?
C6 C7 C16 113.2(3) . . ?
O7 C7 C6 109.3(3) . . ?
O7 C7 C8 104.8(3) . . ?
O7 C7 C16 104.0(3) . . ?
C8 C7 C6 111.9(3) . . ?
C8 C7 C16 112.9(3) . . ?
C12 O8 H8 115(6) . . ?
C7 C8 H8A 108.1 . . ?
C7 C8 H8B 108.1 . . ?
C7 C8 C9 116.6(3) . . ?
H8A C8 H8B 107.3 . . ?
C9 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 C8 114.2(3) . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C00P C10 H10 109.3 . . ?
C9 C10 C00P 120.3(3) . . ?
C9 C10 H10 109.3 . . ?
C9 C10 C13 117.8(3) . . ?
C13 C10 C00P 89.2(3) . . ?
C13 C10 H10 109.3 . . ?
C00P C12 H12 110.4 . . ?
C00P C12 C13 89.3(3) . . ?
O8 C12 C00P 117.6(3) . . ?
O8 C12 H12 110.4 . . ?
O8 C12 C13 117.2(4) . . ?
C13 C12 H12 110.4 . . ?
C10 C13 C12 87.3(3) . . ?
C10 C13 H13 108.7 . . ?
C10 C13 C14 117.2(3) . . ?
C12 C13 H13 108.7 . . ?
C12 C13 C14 124.3(3) . . ?
C14 C13 H13 108.7 . . ?
C13 C14 C16 109.3(3) . . ?
C15 C14 C13 117.1(3) . . ?
C15 C14 C16 105.7(3) . . ?
C15 C14 C32 108.2(3) . . ?
C32 C14 C13 111.0(3) . . ?
C32 C14 C16 104.7(3) . . ?
O9 C15 C1 117.4(4) . . ?
O9 C15 C14 120.1(4) . . ?
C14 C15 C1 121.7(3) . . ?
C7 C16 C14 121.8(3) . . ?
C7 C16 H16A 106.9 . . ?
C7 C16 H16B 106.9 . . ?
C14 C16 H16A 106.9 . . ?
C14 C16 H16B 106.9 . . ?
H16A C16 H16B 106.7 . . ?
O1 C17 C18 111.0(4) . . ?
O2 C17 O1 123.2(4) . . ?
O2 C17 C18 125.8(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C19 H19A 109.5 . . ?
C3 C19 H19B 109.5 . . ?
C3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 C21 109.9(5) . . ?
O4 C20 O3 125.5(5) . . ?
O4 C20 C21 124.6(5) . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 C20 110.2(5) . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C23 C22 C21 121.6(6) . . ?
C27 C22 C21 120.7(6) . . ?
C27 C22 C23 117.7(6) . . ?
C22 C23 H23 118.3 . . ?
C24 C23 C22 123.3(7) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 118.1(10) . . ?
C25 C24 H24 121.0 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(12) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(11) . . ?
C27 C26 H26 120.5 . . ?
C22 C27 C26 120.0(8) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
O5 C28 C29 111.3(4) . . ?
O6 C28 O5 123.6(4) . . ?
O6 C28 C29 125.1(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C00P C30 H30A 109.5 . . ?
C00P C30 H30B 109.5 . . ?
C00P C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C00P C31 H31A 109.5 . . ?
C00P C31 H31B 109.5 . . ?
C00P C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C32 H32A 109.5 . . ?
C14 C32 H32B 109.5 . . ?
C14 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00P C10 C13 C12 19.9(3) . . . . ?
C00P C10 C13 C14 147.5(3) . . . . ?
C00P C12 C13 C10 -20.0(3) . . . . ?
C00P C12 C13 C14 -141.4(4) . . . . ?
O1 C1 C2 C3 -103.4(4) . . . . ?
O1 C1 C5 C4 86.2(3) . . . . ?
O1 C1 C5 C6 -47.0(4) . . . . ?
O1 C1 C15 O9 -129.2(4) . . . . ?
O1 C1 C15 C14 60.8(4) . . . . ?
C1 O1 C17 O2 -3.2(6) . . . . ?
C1 O1 C17 C18 177.0(4) . . . . ?
C1 C2 C3 C4 15.7(4) . . . . ?
C1 C2 C3 C19 143.8(4) . . . . ?
C1 C5 C6 O5 146.1(3) . . . . ?
C1 C5 C6 C7 -93.6(4) . . . . ?
C2 C1 C5 C4 -28.9(4) . . . . ?
C2 C1 C5 C6 -162.1(3) . . . . ?
C2 C1 C15 O9 -3.5(5) . . . . ?
C2 C1 C15 C14 -173.6(3) . . . . ?
C2 C3 C4 O3 82.7(4) . . . . ?
C2 C3 C4 C5 -33.4(4) . . . . ?
O3 C4 C5 C1 -77.9(4) . . . . ?
O3 C4 C5 C6 51.5(5) . . . . ?
O3 C20 C21 C22 92.8(5) . . . . ?
C3 C4 C5 C1 38.7(4) . . . . ?
C3 C4 C5 C6 168.0(3) . . . . ?
O4 C20 C21 C22 -85.9(7) . . . . ?
C4 O3 C20 O4 2.5(7) . . . . ?
C4 O3 C20 C21 -176.2(4) . . . . ?
C4 C5 C6 O5 20.8(4) . . . . ?
C4 C5 C6 C7 141.0(3) . . . . ?
O5 C6 C7 O7 49.7(4) . . . . ?
O5 C6 C7 C8 -65.9(4) . . . . ?
O5 C6 C7 C16 165.1(3) . . . . ?
C5 C1 C2 C3 8.2(4) . . . . ?
C5 C1 C15 O9 114.6(4) . . . . ?
C5 C1 C15 C14 -55.5(4) . . . . ?
C5 C6 C7 O7 -72.2(4) . . . . ?
C5 C6 C7 C8 172.2(3) . . . . ?
C5 C6 C7 C16 43.2(4) . . . . ?
C6 O5 C28 O6 3.6(7) . . . . ?
C6 O5 C28 C29 -175.9(4) . . . . ?
C6 C7 C8 C9 -62.4(4) . . . . ?
C6 C7 C16 C14 40.4(5) . . . . ?
O7 C7 C8 C9 179.3(3) . . . . ?
O7 C7 C16 C14 158.9(3) . . . . ?
C7 C8 C9 C10 -51.2(5) . . . . ?
O8 C12 C13 C10 -140.9(3) . . . . ?
O8 C12 C13 C14 97.7(4) . . . . ?
C8 C7 C16 C14 -88.1(4) . . . . ?
C8 C9 C10 C00P 178.4(3) . . . . ?
C8 C9 C10 C13 71.6(4) . . . . ?
C9 C10 C13 C12 144.1(3) . . . . ?
C9 C10 C13 C14 -88.3(4) . . . . ?
C10 C00P C12 O8 140.5(4) . . . . ?
C10 C00P C12 C13 19.9(3) . . . . ?
C10 C13 C14 C15 155.8(3) . . . . ?
C10 C13 C14 C16 35.7(4) . . . . ?
C10 C13 C14 C32 -79.3(4) . . . . ?
C12 C00P C10 C9 -142.1(4) . . . . ?
C12 C00P C10 C13 -19.9(3) . . . . ?
C12 C13 C14 C15 -97.6(4) . . . . ?
C12 C13 C14 C16 142.4(4) . . . . ?
C12 C13 C14 C32 27.3(5) . . . . ?
C13 C14 C15 C1 -53.7(5) . . . . ?
C13 C14 C15 O9 136.5(4) . . . . ?
C13 C14 C16 C7 41.7(5) . . . . ?
C15 C1 C2 C3 130.1(4) . . . . ?
C15 C1 C5 C4 -153.6(3) . . . . ?
C15 C1 C5 C6 73.2(4) . . . . ?
C15 C14 C16 C7 -85.1(4) . . . . ?
C16 C7 C8 C9 66.7(4) . . . . ?
C16 C14 C15 C1 68.3(4) . . . . ?
C16 C14 C15 O9 -101.5(4) . . . . ?
C17 O1 C1 C2 -67.7(4) . . . . ?
C17 O1 C1 C5 -178.9(3) . . . . ?
C17 O1 C1 C15 61.1(4) . . . . ?
C19 C3 C4 O3 -43.7(5) . . . . ?
C19 C3 C4 C5 -159.8(3) . . . . ?
C20 O3 C4 C3 110.1(4) . . . . ?
C20 O3 C4 C5 -137.8(4) . . . . ?
C20 C21 C22 C23 82.1(6) . . . . ?
C20 C21 C22 C27 -98.5(6) . . . . ?
C21 C22 C23 C24 178.7(5) . . . . ?
C21 C22 C27 C26 -178.7(7) . . . . ?
C22 C23 C24 C25 0.4(11) . . . . ?
C23 C22 C27 C26 0.7(9) . . . . ?
C23 C24 C25 C26 -0.1(16) . . . . ?
C24 C25 C26 C27 0.1(18) . . . . ?
C25 C26 C27 C22 -0.4(14) . . . . ?
C27 C22 C23 C24 -0.7(8) . . . . ?
C28 O5 C6 C5 -120.2(4) . . . . ?
C28 O5 C6 C7 116.8(4) . . . . ?
C30 C00P C10 C9 -29.1(6) . . . . ?
C30 C00P C10 C13 93.1(4) . . . . ?
C30 C00P C12 O8 25.3(6) . . . . ?
C30 C00P C12 C13 -95.3(4) . . . . ?
C31 C00P C10 C9 101.1(5) . . . . ?
C31 C00P C10 C13 -136.7(4) . . . . ?
C31 C00P C12 O8 -104.1(5) . . . . ?
C31 C00P C12 C13 135.4(4) . . . . ?
C32 C14 C15 C1 -179.9(3) . . . . ?
C32 C14 C15 O9 10.3(5) . . . . ?
C32 C14 C16 C7 160.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.366
_oxdiff_exptl_absorpt_empirical_full_min 0.740
